(1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

C25H30N2O2 — CID 6598579

IUPAC(1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C25H30N2O2/c1-29-13-5-12-26-25(28)19-10-11-21-20(15-19)22-17-8-9-18(14-17)23(22)24(27-21)16-6-3-2-4-7-16/h2-4,6-7,10-11,15,17-18,22-24,27H,5,8-9,12-14H2,1H3,(H,26,28)/t17-,18-,22+,23-,24-/m0/s1
InChIKeyPTUWZIHJUNFZQP-LWMMKVNCSA-N
MW390.53 g/mol
LogP4.75
Rot. Bonds6

About (1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

(1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 6598579) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

Compound Name(1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
PubChem CID6598579
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name(1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C25H30N2O2/c1-29-13-5-12-26-25(28)19-10-11-21-20(15-19)22-17-8-9-18(14-17)23(22)24(27-21)16-6-3-2-4-7-16/h2-4,6-7,10-11,15,17-18,22-24,27H,5,8-9,12-14H2,1H3,(H,26,28)/t17-,18-,22+,23-,24-/m0/s1
InChIKeyPTUWZIHJUNFZQP-LWMMKVNCSA-N
XLogP4.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide with MolForge

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Related Compounds

(1R,2R,10R,11S,12S)-10-phenyl-N-propyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 11891336
(1S,2R,10S,11S,12S)-10-phenyl-N-(2-phenylethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126143130
(1S,2R,10S,11R,12S)-N-[2-(4-methoxyphenyl)ethyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126174727
methyl (1S,2R,10S,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate
CID 124773025
(1S,2R,10R,11R,12S)-N-cyclopropyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124786976
(1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126187061
(1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126179209
(1S,2R,10R,11R,12S)-N-cyclopentyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124785322
(1S,2R,10S,11R,12S)-N-cyclopentyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124785320
(1S,2R,10S,11S,12S)-N-tert-butyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 99719497
(1S,2S,10S,11S,12R)-10-phenyl-N-(pyridin-4-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 11891632
methyl 4-[[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate
CID 126118583

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The IUPAC name of (1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 6598579) is (1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.
What is the SMILES notation for (1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The canonical SMILES for (1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is COCCCNC(=O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2.
What is the InChIKey of (1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The InChIKey is PTUWZIHJUNFZQP-LWMMKVNCSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-29-13-5-12-26-25(28)19-10-11-21-20(15-19)22-17-8-9-18(14-17)23(22)24(27-21)16-6-3-2-4-7-16/h2-4,6-7,10-11,15,17-18,22-24,27H,5,8-9,12-14H2,1H3,(H,26,28)/t17-,18-,22+,23-,24-/m0/s1.
What are the key properties of (1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
(1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10R,11S,12S)-N-(3-methoxypropyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 6598579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).